bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate

C97H110F8O17S3 — CID 87387748

IUPACbis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
SMILESCC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C5H2F8O5S/c2*1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(49-30(3)47)51-39-14-8-10-16-41(39)53(38-12-6-5-7-13-38)42-17-11-9-15-40(42)52-44(50-31(4)48)46-26-34-19-35(27-46)23-37(22-34)29(46)2;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyWIUYUSOACHIQLE-UHFFFAOYSA-L
MW1796.11 g/mol
LogP20.27
Rot. Bonds27

About bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate

bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate (PubChem CID 87387748) has the molecular formula C97H110F8O17S3 and a molecular weight of 1796.11 g/mol. Its IUPAC name is bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate.

Molecular Properties

Compound Namebis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
PubChem CID87387748
Molecular FormulaC97H110F8O17S3
Molecular Weight1796.11 g/mol
Exact Mass1794.68
IUPAC Namebis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
SMILESCC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C5H2F8O5S/c2*1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(49-30(3)47)51-39-14-8-10-16-41(39)53(38-12-6-5-7-13-38)42-17-11-9-15-40(42)52-44(50-31(4)48)46-26-34-19-35(27-46)23-37(22-34)29(46)2;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyWIUYUSOACHIQLE-UHFFFAOYSA-L
XLogP20.27
TPSA239.45 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001796.11
LogP ≤ 520.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The IUPAC name of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate (CID 87387748) is bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate.
What is the SMILES notation for bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The canonical SMILES for bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate is CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
The InChIKey is WIUYUSOACHIQLE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C46H55O6S.C5H2F8O5S/c2*1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(49-30(3)47)51-39-14-8-10-16-41(39)53(38-12-6-5-7-13-38)42-17-11-9-15-40(42)52-44(50-31(4)48)46-26-34-19-35(27-46)23-37(22-34)29(46)2;6-2(7,1(14)15)3(8,9)4(10,11)5(12,13)19(16,17)18/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,14,15)(H,16,17,18)/q2*+1;/p-2.
What are the key properties of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate?
bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate has a molecular weight of 1796.11 g/mol, XLogP of 20.27, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate is sourced from PubChem (CID 87387748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).